GENERAL INFO
| Title: | /DCM/PhAc PhAc_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451713 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C8H8O |
| Calculation type: | Single point Structure |
| Method(s): | RM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -385.025001809 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -385.0250018 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.4916 | 3.1547 | 0.0018 | 4.0200 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -51.1691 | -49.2572 | -54.2610 | 7.4460 | 0.0027 | -0.0034 |
Report data
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